BioLiP

PDB

BioLiP

PDB CCD ID:

OE7

Number of entries in BioLiP:

Chemical formula:

C21 H16 Cl N5 O4

InChI:

InChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)

InChIKey:

OBHYLCXTIVOOGV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N=2c1ncc(c1C(=O)NC=2N)Cc3ccc(cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O
CACTVS 3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)Cl

Name:

2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid

ChEMBL:

CHEMBL4591345

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).